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Dataset / Data from: Structural basis for ligand modulation of the CCR2 conformational landscape

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Title
Data from: Structural basis for ligand modulation of the CCR2 conformational landscape
Creator
Amaro, Rommie E
Date Created and/or Issued
2017-2018
Contributing Institution
UC San Diego, Library, Research Data Curation Program
Collection
Data from: Structural basis for ligand modulation of the CCR2 conformational landscape
Rights Information
Under copyright
Constraint(s) on Use: This work is protected by the U.S. Copyright Law (Title 17, U.S.C.). Use of this work beyond that allowed by "fair use" requires written permission of the UC Regents. Responsibility for obtaining permissions and any use and distribution of this work rests exclusively with the user and not the UC San Diego Library. Inquiries can be made to the UC San Diego Library program having custody of the work.
Use: This work is available from the UC San Diego Library. This digital copy of the work is intended to support research, teaching, and private study.
Rights Holder and Contact
UC Regents
Description
This object contains the molecular dynamics trajectories and analysis scripts used in the paper “Structural basis for ligand modulation of the CCR2 conformational landscape”. The purpose of this object is to share the simulation data used to build the Markov state models and the methods used to analyze the models and data.
This work was supported in part by the Director’s New Innovator Award Program NIH DP2OD007237, the National Biomedical Computation Resource (NBCR) NIH P41-GM103426, and the National Science Foundation through XSEDE supercomputing resources provided via TG-CHE060073 to R.E.A. C.T.L. also acknowledges support from the NIH Molecular Biophysics Training Program (T32-GM008326) Anton 2 computer time was provided by the Pittsburgh Supercomputing Center (PSC) through Grant R01GM116961 from the National Institutes of Health. The Anton 2 machine at PSC was generously made available by D.E. Shaw Research.
Research Data Curation Program, UC San Diego, La Jolla, 92093-0175 (https://lib.ucsd.edu/rdcp)
Taylor, Bryn C.; Lee, Christopher T.; Amaro, Rommie E. (2019). Data from: Structural basis for ligand modulation of the CCR2 conformational landscape. UC San Diego Library Digital Collections. https://doi.org/10.6075/J0QZ289Q
Taylor, Bryn C and Lee, Christopher T and Amaro, Rommie E (2018). Structural basis for ligand modulation of the CCR2 conformational landscape. bioRxiv. doi: 10.1101/392068
Type
Dataset
Language
English
Subject
Biophysics
C-C chemokine receptor type 2 (CCR2)
Markov state model
Molecular dynamics
G protein-coupled receptor

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